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PUBCHEM-ZINC04981113

 MMsINC code: MMs03187619
Type: Ionized
Formula: C17H23N2O2+
SMILES:   O(C)c1cc(ccc1OC)CC[NH+](Cc1ncccc1)C
InChI:   InChI=1/C17H22N2O2/c1-19(13-15-6-4-5-10-18-15)11-9-14-7-8-16(20-2)17(12-14)21-3/h4-8,10,12H,9,11,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -2.05685  SlogP: 1.62257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359961  Sterimol/B1: 2.45668  Sterimol/B2: 3.75633  Sterimol/B3: 4.01512
  Sterimol/B4: 5.67178  Sterimol/L: 18.5102 
 
 Surface and Volume Properties
  Accessible surface: 581.273  Positive charged surface: 469.822  Negative charged surface: 111.451  Volume: 305.25
  Hydrophobic surface: 526.371  Hydrophilic surface: 54.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03187618
PUBCHEM-ZINC04981113